Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms
作者机构：Jiangsu Province Hi-Tech Key Laboratory for Biomedical ResearchSchool of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China
出 版 物：《Frontiers of Chemical Science and Engineering》 (化学科学与工程前沿(英文版))
年 卷 期：2023年第17卷第10期
页 面：1503-1515页
核心收录：
学科分类：07[理学] 070305[理学-高分子化学与物理] 0703[理学-化学] 0702[理学-物理学]
基 金：This research received funding from the National Natural Science Foundation of China(Grant Nos.22278070 21978047 and 21776046).
主 题：insoluble drugs polymer inhibition crystallization crystal growth kinetics DFT calculations
摘 要：In this work,the influence of the initial chemical potential gradient,stirring speed,and polymer type on sulfamethoxazole(SMX)crystal growth kinetics was systematically investigated through density functional theory(DFT)calculations,experimental measurements and the two-step chemical potential gradient model.To investigate the influence of different conditions on the thermodynamic driving force of SMX crystal growth,SMX solubilities in different polymer solutions were studied.Four model polymers effectively improved SMX solubility.It was further found that polyvinylpyrrolidone(PVP)and hydroxypropyl methyl cellulose(HPMC)played a crucial role in inhibiting SMX crystal growth.However,polyethylene glycol(PEG)promoted SMX crystal growth.The effect of the polymer on the crystal growth mechanisms of SMX was further analyzed by the two-step chemical potential gradient model.In the system containing PEG 6000,crystal growth is dominated by the surface reaction.However,in the system containing PEG 20000,crystal growth is dominated by both the surface reaction and diffusion.In addition,DFT calculations results showed that HPMC and PVP could form strong and stable binding energies with SMX,indicating that PVP and HPMC had the potential ability to inhibit SMX crystal growth.
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